tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate

C14H20FNO2S — CID 58818212

IUPACtert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2S/c1-14(2,3)18-13(17)16-9-4-10-19-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyWAKIRDWJMSVZNT-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate

tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate (PubChem CID 58818212) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate
PubChem CID58818212
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Nametert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2S/c1-14(2,3)18-13(17)16-9-4-10-19-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyWAKIRDWJMSVZNT-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 138987821
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Tert-butyl (2-(3,5-difluorophenyl)-2-(phenylthio)ethyl)carbamate
CID 171661718
tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate
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1-(Phenylsulfonyl)-2-methylpropylcarbamic acid tert-butyl ester
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tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate
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(S)-S-phenyl 2-(tert-butoxycarbonylamino)propanethioate
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tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
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tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate
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2-((4-fluorophenyl)thio)-N-(2-hydroxy-2-methyl-3-(methylthio)propyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate (CID 58818212) is tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate is CC(C)(C)OC(=O)NCCCSc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate?
The InChIKey is WAKIRDWJMSVZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-14(2,3)18-13(17)16-9-4-10-19-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate?
tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate has a molecular weight of 285.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate is sourced from PubChem (CID 58818212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).